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3898-66-6 molecular structure
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2-(carboxymethyl)-5-nitrobenzoic acid

ChemBase ID: 812723
Molecular Formular: C9H7NO6
Molecular Mass: 225.15498
Monoisotopic Mass: 225.02733695
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)[N+](=O)[O-])CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO6/c11-8(12)3-5-1-2-6(10(15)16)4-7(5)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
InChIKey:
QHIFWNXJOHQQTH-UHFFFAOYSA-N

Cite this record

CBID:812723 http://www.chembase.cn/molecule-812723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carboxymethyl)-5-nitrobenzoic acid
IUPAC Traditional name
2-(carboxymethyl)-5-nitrobenzoic acid
Synonyms
2-(CARBOXYMETHYL)-5-NITROBENZOIC ACID
CAS Number
3898-66-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33220 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33220 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.692627  H Acceptors
H Donor LogD (pH = 5.5) -3.5594397 
LogD (pH = 7.4) -5.698169  Log P 1.2085612 
Molar Refractivity 50.9423 cm3 Polarizability 18.984377 Å3
Polar Surface Area 117.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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